Tm2ScRu3

Alexandria ALEX

Alex-ID: agm033593323 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Tm2ScRu3

Alex-ID

agm033593323

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

433.90

Å³

Cell a

14.4411

Cell b

14.4411

Cell c

4.6497

α angle

90.00

β angle

90.00

γ angle

153.42

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tm2ScRu3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

Energy & Stability

Energy above hull

0.0042

eV/atom

Formation energy

-0.4607

eV/atom

Corrected total energy

-183.4648

Raw total energy

-183.4648

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0014

DOS at Fermi level

22.3338

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

AB2C3_2913_spg63

Decomposition

TmSc4Ru5 Tm4Ru3 TmRu2

Computed at

2025-04-15 09:25:04

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033593323).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm033593323
data_agm033593323
_cell_length_a     14.44109
_cell_length_b     14.44109
_cell_length_c     4.64973
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.41860
_cell_volume       433.90030
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tm1 Tm 0.87504 0.12496 0.25000 1.00000
  Tm2 Tm 0.29073 0.70927 0.75000 1.00000
  Tm3 Tm 0.70927 0.29073 0.25000 1.00000
  Tm4 Tm 0.12496 0.87504 0.75000 1.00000
  Tm5 Tm 0.62502 0.37498 0.75000 1.00000
  Tm6 Tm 0.54195 0.45805 0.25000 1.00000
  Tm7 Tm 0.45805 0.54195 0.75000 1.00000
  Tm8 Tm 0.37498 0.62502 0.25000 1.00000
  Sc1 Sc 0.79188 0.20812 0.75000 1.00000
  Sc2 Sc 0.20812 0.79188 0.25000 1.00000
  Sc3 Sc 0.04058 0.95942 0.25000 1.00000
  Sc4 Sc 0.95942 0.04058 0.75000 1.00000
  Ru1 Ru 0.03857 0.45719 0.25000 1.00000
  Ru2 Ru 0.54281 0.96143 0.25000 1.00000
  Ru3 Ru 0.96143 0.54281 0.75000 1.00000
  Ru4 Ru 0.45719 0.03857 0.75000 1.00000
  Ru5 Ru 0.88014 0.62992 0.25000 1.00000
  Ru6 Ru 0.37008 0.11986 0.25000 1.00000
  Ru7 Ru 0.28313 0.20211 0.75000 1.00000
  Ru8 Ru 0.79789 0.71687 0.75000 1.00000
  Ru9 Ru 0.71687 0.79789 0.25000 1.00000
  Ru10 Ru 0.20211 0.28313 0.25000 1.00000
  Ru11 Ru 0.11986 0.37008 0.75000 1.00000
  Ru12 Ru 0.62992 0.88014 0.75000 1.00000

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